CID 54677

(+-)-trans-9-oxaergoline hydrochloride

Structural Information

Molecular Formula
C13H14N2O
SMILES
C1COC2C(N1)CC3=CNC4=CC=CC2=C34
InChI
InChI=1S/C13H14N2O/c1-2-9-12-8(7-15-10(12)3-1)6-11-13(9)16-5-4-14-11/h1-3,7,11,13-15H,4-6H2
InChIKey
VHGCBDMLWAGBAP-UHFFFAOYSA-N
Compound name
3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

214.11061 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.11789 143.6
[M+Na]+ 237.09983 151.5
[M-H]- 213.10333 144.1
[M+NH4]+ 232.14443 162.0
[M+K]+ 253.07377 146.5
[M+H-H2O]+ 197.10787 136.3
[M+HCOO]- 259.10881 156.5
[M+CH3COO]- 273.12446 154.7
[M+Na-2H]- 235.08528 151.4
[M]+ 214.11006 139.8
[M]- 214.11116 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe